[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate

C26H44O6S — CID 11397575

IUPAC[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C26H44O6S/c1-3-4-5-6-7-8-9-10-11-12-13-23(27)25-18-19-26(32-25)24(28)20-31-33(29,30)22-16-14-21(2)15-17-22/h14-17,23-28H,3-13,18-20H2,1-2H3/t23-,24+,25-,26+/m0/s1
InChIKeyWWWVMBHHVORRDN-ROXDYWFKSA-N
MW484.70 g/mol
LogP5.28
Rot. Bonds17

About [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 11397575) has the molecular formula C26H44O6S and a molecular weight of 484.70 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
PubChem CID11397575
Molecular FormulaC26H44O6S
Molecular Weight484.70 g/mol
Exact Mass484.29
IUPAC Name[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C26H44O6S/c1-3-4-5-6-7-8-9-10-11-12-13-23(27)25-18-19-26(32-25)24(28)20-31-33(29,30)22-16-14-21(2)15-17-22/h14-17,23-28H,3-13,18-20H2,1-2H3/t23-,24+,25-,26+/m0/s1
InChIKeyWWWVMBHHVORRDN-ROXDYWFKSA-N
XLogP5.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
((2R,5S)-5-(((4-methylbenzenesulfonyl)oxy)methyl)oxolan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12948928
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
2-Hydroxycyclohexyl 4-methylbenzenesulfonate
CID 566836
3,6,9,12,15-Pentaoxaheptadecane-1,17-diol, 1-4-methylbenzenesulfonate
CID 10433162
[(2S)-2-hydroxyheptyl] 4-methylbenzenesulfonate
CID 11098137

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate (CID 11397575) is [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is WWWVMBHHVORRDN-ROXDYWFKSA-N. The full InChI is InChI=1S/C26H44O6S/c1-3-4-5-6-7-8-9-10-11-12-13-23(27)25-18-19-26(32-25)24(28)20-31-33(29,30)22-16-14-21(2)15-17-22/h14-17,23-28H,3-13,18-20H2,1-2H3/t23-,24+,25-,26+/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate?
[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 484.70 g/mol, XLogP of 5.28, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11397575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).